› 5vvc

X-ray diffraction
2.4Å resolution

Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile

Released:
DOI: 10.2210/pdb5vvc/pdb
PDB entry 5vvc coloured by chain, front view.
PDB entry 5vvc coloured by chain, side view.
PDB entry 5vvc coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Pensa AV, Cinelli MA, Li H, Chreifi G, Mukherjee P, Roman LJ, Martásek P, Poulos TL, Silverman RB
J Med Chem 60 7146-7165 (2017)
PMID: 28776992

Function and Biology Details

Reaction catalysed: 
(1a) 2 L-arginine + 2 NADPH + 2 O(2) = 2 N(omega)-hydroxy-L-arginine + 2 NADP(+) + 2 H(2)O
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151512 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nitric oxide synthase 3 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 440 amino acids
Theoretical weight: 49.35 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29474 (Residues: 41-480; Coverage: 37%)
Gene name: NOS3
Sequence domains: Nitric oxide synthase, oxygenase domain
Structure domains:

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
7 bound ligands:
Ligand H4B 4 x H4B
Ligand 9OJ 4 x 9OJ
Ligand BTB 11 x BTB
Ligand ZN 2 x ZN
Ligand GOL 2 x GOL
Ligand CL 4 x CL
Ligand GD 4 x GD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.2.2
Spacegroup: P21
Unit cell:
a: 59.33Å b: 152.62Å c: 108.74Å
α: 90° β: 90.57° γ: 90°
R-values:
R R work R free
0.209 0.206 0.272
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 citation in other articles

Inhibition of interferon-gamma-stimulated melanoma progression by targeting neuronal nitric oxide synthase (nNOS).
Tong et al. (2022)
4 more

1 mention without citation

Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Pensa et al. (2017)